2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile

C15H14N4O — CID 168544130

IUPAC2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
SMILESCC(=O)N1CCc2ccc(NC=C(C#N)C#N)cc2C1
InChIInChI=1S/C15H14N4O/c1-11(20)19-5-4-13-2-3-15(6-14(13)10-19)18-9-12(7-16)8-17/h2-3,6,9,18H,4-5,10H2,1H3
InChIKeyPBGRJQHMNFYGJC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.93
Rot. Bonds2

About 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile

2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile (PubChem CID 168544130) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
PubChem CID168544130
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
SMILESCC(=O)N1CCc2ccc(NC=C(C#N)C#N)cc2C1
InChIInChI=1S/C15H14N4O/c1-11(20)19-5-4-13-2-3-15(6-14(13)10-19)18-9-12(7-16)8-17/h2-3,6,9,18H,4-5,10H2,1H3
InChIKeyPBGRJQHMNFYGJC-UHFFFAOYSA-N
XLogP1.93
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile with MolForge

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Related Compounds

2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate
CID 168568267
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile (CID 168544130) is 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile is CC(=O)N1CCc2ccc(NC=C(C#N)C#N)cc2C1.
What is the InChIKey of 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile?
The InChIKey is PBGRJQHMNFYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-11(20)19-5-4-13-2-3-15(6-14(13)10-19)18-9-12(7-16)8-17/h2-3,6,9,18H,4-5,10H2,1H3.
What are the key properties of 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile?
2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile has a molecular weight of 266.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).